Bond order predictions using deep neural networks

Magedov, S; Koh, C; Malone, W; Lubbers, N; Nebgen, B

Magedov, S (corresponding author), New Mexico Inst Min & Technol, Dept Phys, Socorro, NM 87801 USA.; Koh, C; Malone, W; Nebgen, B (corresponding author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87544 USA.; Lubbers, N (corresponding author), Los Alamos Natl Lab, Comp Computat & Stat Sci Div, Los Alamos, NM 87544 USA.

JOURNAL OF APPLIED PHYSICS, 2021; 129 (6):

Abstract

Machine learning is an extremely powerful tool for the modern theoretical chemist since it provides a method for bypassing costly algorithms for solvi......

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